Journal
PHYSICAL REVIEW B
Volume 85, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.155327
Keywords
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Funding
- Volkswagen Foundation
- Korea Science and Engineering Foundation
- Ministry of Education, Science and Technology [R31-2008-000-10100-0]
- Erasmus Mundus
- MPI-PKS
- Alexander von Humboldt Foundation
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Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance from both applications and fundamental points of view. We analyzed coherent and incoherent electron transmission through conjugated molecular wires by means of density functional tight-binding theory within the D'Amato-Pastawski model. Our approach can study explicitly the structure/transport relationship in molecular junctions in a dephasing environmental condition using only a single dephasing parameter. We investigated the length dependence and the influence of thermal fluctuations on transport and reproduced the well-known tunneling-to-hopping transition. This approach will be a powerful tool for the interpretation of recent conductance measurements of molecular wires.
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